GENERAL INFO

Title: 000115687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1130.05206420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9909 -1.3749 0.3735 2.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1591 -125.5989 -148.7585 -2.8534 -0.9524 -0.1642

JOB |

Energies

Energy Value Units
SCF Done: -1130.05204009 Eh
Zero-point correction 0.389927 Eh
Thermal correction to Energy 0.413002 Eh
Thermal correction to Enthalpy 0.413946 Eh
Thermal correction to Gibbs Free Energy 0.336387 Eh
Sum of electronic and zero-point Energies -1129.662113 Eh
Sum of electronic and thermal Energies -1129.639038 Eh
Sum of electronic and thermal Enthalpies -1129.638094 Eh
Sum of electronic and thermal Free Energies -1129.715653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4193 -0.0833 0.3674 2.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2702 -124.2127 -148.6891 1.0690 0.7536 -1.3002

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